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Title: Materials Data on BaLaCl5 by Materials Project

Abstract

BaLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.20–3.61 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Cl1- atoms to form corner-sharing LaCl6 octahedra. There are a spread of La–Cl bond distances ranging from 2.71–2.86 Å. In the second La3+ site, La3+ is bonded to six Cl1- atoms to form distorted corner-sharing LaCl6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of La–Cl bond distances ranging from 2.75–2.97 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- ismore » bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two La3+ atoms.« less

Publication Date:
Other Number(s):
mp-773141
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaLaCl5; Ba-Cl-La
OSTI Identifier:
1301614
DOI:
10.17188/1301614

Citation Formats

The Materials Project. Materials Data on BaLaCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301614.
The Materials Project. Materials Data on BaLaCl5 by Materials Project. United States. doi:10.17188/1301614.
The Materials Project. 2020. "Materials Data on BaLaCl5 by Materials Project". United States. doi:10.17188/1301614. https://www.osti.gov/servlets/purl/1301614. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1301614,
title = {Materials Data on BaLaCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.19–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.20–3.61 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Cl1- atoms to form corner-sharing LaCl6 octahedra. There are a spread of La–Cl bond distances ranging from 2.71–2.86 Å. In the second La3+ site, La3+ is bonded to six Cl1- atoms to form distorted corner-sharing LaCl6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of La–Cl bond distances ranging from 2.75–2.97 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two La3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two La3+ atoms.},
doi = {10.17188/1301614},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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